(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane

C15H28O — CID 101459503

IUPAC(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane
SMILESC=C(C)[C@@H]1CCCO[C@H]1CCCCCCC
InChIInChI=1S/C15H28O/c1-4-5-6-7-8-11-15-14(13(2)3)10-9-12-16-15/h14-15H,2,4-12H2,1,3H3/t14-,15-/m0/s1
InChIKeyYQRLJPZHMKGPDM-GJZGRUSLSA-N
MW224.39 g/mol
LogP4.72
Rot. Bonds7

About (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane

(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane (PubChem CID 101459503) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane.

Molecular Properties

Compound Name(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane
PubChem CID101459503
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane
SMILESC=C(C)[C@@H]1CCCO[C@H]1CCCCCCC
InChIInChI=1S/C15H28O/c1-4-5-6-7-8-11-15-14(13(2)3)10-9-12-16-15/h14-15H,2,4-12H2,1,3H3/t14-,15-/m0/s1
InChIKeyYQRLJPZHMKGPDM-GJZGRUSLSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-octyl-3-pentyloxane
CID 20849211
2-tetradecyloxolane
CID 10683364
1-(2-hexyloxan-3-yl)-N-methylmethanamine
CID 79365540
6-(3-decyl-1,4-dioxan-2-yl)hexan-1-ol
CID 67872617
2-hexyloxolane;oxolane
CID 173130151
2-pentyloxolane-3-carboxylic acid
CID 79368786
2-octadecyloxetane
CID 168986267
ethanol;2-pentadecyloxetane
CID 68938646
3-(chloromethyl)-2-hexyloxolane
CID 79373695
1-(oxolan-2-yl)undecan-4-one
CID 114976697
2-butyloxolane;pentylcyclopentane
CID 143579314
(1R)-1-[(2R)-oxolan-2-yl]tridecan-1-ol
CID 11086843

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane?
The IUPAC name of (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane (CID 101459503) is (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane.
What is the SMILES notation for (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane?
The canonical SMILES for (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane is C=C(C)[C@@H]1CCCO[C@H]1CCCCCCC.
What is the InChIKey of (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane?
The InChIKey is YQRLJPZHMKGPDM-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H28O/c1-4-5-6-7-8-11-15-14(13(2)3)10-9-12-16-15/h14-15H,2,4-12H2,1,3H3/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane?
(2S,3S)-2-heptyl-3-prop-1-en-2-yloxane has a molecular weight of 224.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-heptyl-3-prop-1-en-2-yloxane is sourced from PubChem (CID 101459503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).